data_27553 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of p59Hck ; _BMRB_accession_number 27553 _BMRB_flat_file_name bmr27553.str _Entry_type original _Submission_date 2018-07-23 _Accession_date 2018-07-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pond Matthew . . 2 Roux Benoit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 197 "13C chemical shifts" 165 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-11 update BMRB 'update entry citation' 2018-11-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27554 'intrinsically disordered SH4 and Unique domains of p61Hck' stop_ _Original_release_date 2018-07-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of Hck ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30284668 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pond Matthew P. . 2 Blachowicz Lydia . . 3 Roux Benoit . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 74 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Hck _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hck $Hck stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hck _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hck _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; GCMKSKFLQVGGNTFSKTET SASPHCPVYVPDPTSTIKPG PNSHNSNTPGIREAGSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 GLY 2 24 CYS 3 25 MET 4 26 LYS 5 27 SER 6 28 LYS 7 29 PHE 8 30 LEU 9 31 GLN 10 32 VAL 11 33 GLY 12 34 GLY 13 35 ASN 14 36 THR 15 37 PHE 16 38 SER 17 39 LYS 18 40 THR 19 41 GLU 20 42 THR 21 43 SER 22 44 ALA 23 45 SER 24 46 PRO 25 47 HIS 26 48 CYS 27 49 PRO 28 50 VAL 29 51 TYR 30 52 VAL 31 53 PRO 32 54 ASP 33 55 PRO 34 56 THR 35 57 SER 36 58 THR 37 59 ILE 38 60 LYS 39 61 PRO 40 62 GLY 41 63 PRO 42 64 ASN 43 65 SER 44 66 HIS 45 67 ASN 46 68 SER 47 69 ASN 48 70 THR 49 71 PRO 50 72 GLY 51 73 ILE 52 74 ARG 53 75 GLU 54 76 ALA 55 77 GLY 56 78 SER 57 79 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hck Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $Hck 'recombinant technology' . Escherichia coli . pET28a 'plasmid modified' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hck 700 uM '[U-13C; U-15N]' D2O 5 % [U-2H] TCEP 5 mM 'natural abundance' 'sodium acetate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hck 550 uM [U-15N] D2O 10 % [U-2H] 'sodium acetate' 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_MddNMR _Saveframe_category software _Name MddNMR _Version . loop_ _Vendor _Address _Electronic_address 'V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 55 . mM pH 4.5 . pH pressure 1 . atm temperature 298.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HNCACB' '2D 1H-15N HSQC' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Hck _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 23 1 GLY HA2 H 3.88 0.01 2 2 23 1 GLY HA3 H 3.88 0.01 2 3 23 1 GLY C C 170.0 0.2 1 4 23 1 GLY CA C 43.3 0.2 1 5 24 2 CYS H H 8.70 0.01 1 6 24 2 CYS HA H 4.58 0.01 1 7 24 2 CYS HB2 H 2.93 0.02 2 8 24 2 CYS HB3 H 2.93 0.02 2 9 24 2 CYS C C 174.5 0.2 1 10 24 2 CYS CA C 58.3 0.2 1 11 24 2 CYS CB C 28.2 0.2 1 12 24 2 CYS N N 118.9 0.1 1 13 25 3 MET H H 8.65 0.01 1 14 25 3 MET HA H 4.49 0.01 1 15 25 3 MET HB2 H 2.07 0.01 2 16 25 3 MET HB3 H 2.02 0.01 2 17 25 3 MET C C 176.1 0.2 1 18 25 3 MET CA C 55.6 0.2 1 19 25 3 MET CB C 32.6 0.2 1 20 25 3 MET N N 123.9 0.1 1 21 26 4 LYS H H 8.41 0.01 1 22 26 4 LYS HA H 4.31 0.01 1 23 26 4 LYS HB2 H 1.82 0.01 2 24 26 4 LYS HB3 H 1.74 0.01 2 25 26 4 LYS C C 176.5 0.2 1 26 26 4 LYS CA C 56.5 0.2 1 27 26 4 LYS CB C 33.0 0.2 1 28 26 4 LYS N N 123.4 0.1 1 29 27 5 SER H H 8.28 0.01 1 30 27 5 SER HA H 4.37 0.01 1 31 27 5 SER HB2 H 3.85 0.01 2 32 27 5 SER HB3 H 3.77 0.01 2 33 27 5 SER C C 174.6 0.2 1 34 27 5 SER CA C 58.5 0.2 1 35 27 5 SER CB C 63.9 0.2 1 36 27 5 SER N N 117.0 0.1 1 37 28 6 LYS H H 8.33 0.01 1 38 28 6 LYS HA H 4.21 0.01 1 39 28 6 LYS HB2 H 1.65 0.01 2 40 28 6 LYS HB3 H 1.62 0.01 2 41 28 6 LYS C C 176.2 0.3 1 42 28 6 LYS CA C 56.7 0.2 1 43 28 6 LYS CB C 32.4 0.3 1 44 28 6 LYS N N 123.3 0.1 1 45 29 7 PHE H H 8.10 0.01 1 46 29 7 PHE HA H 4.61 0.01 1 47 29 7 PHE HB2 H 3.13 0.01 2 48 29 7 PHE HB3 H 2.95 0.01 2 49 29 7 PHE C C 175.4 0.2 1 50 29 7 PHE CA C 57.5 0.2 1 51 29 7 PHE CB C 39.4 0.2 1 52 29 7 PHE N N 120.3 0.1 1 53 30 8 LEU H H 8.04 0.01 1 54 30 8 LEU HA H 4.30 0.01 1 55 30 8 LEU HB2 H 1.54 0.02 2 56 30 8 LEU HB3 H 1.54 0.02 2 57 30 8 LEU C C 176.6 0.2 1 58 30 8 LEU CA C 55.0 0.2 1 59 30 8 LEU CB C 42.6 0.2 1 60 30 8 LEU N N 123.8 0.1 1 61 31 9 GLN H H 8.28 0.01 1 62 31 9 GLN HA H 4.34 0.01 1 63 31 9 GLN HB2 H 2.06 0.01 2 64 31 9 GLN HB3 H 1.96 0.01 2 65 31 9 GLN C C 175.8 0.2 1 66 31 9 GLN CA C 55.6 0.2 1 67 31 9 GLN CB C 29.3 0.2 1 68 31 9 GLN N N 122.0 0.1 1 69 32 10 VAL H H 8.22 0.01 1 70 32 10 VAL HA H 4.13 0.01 1 71 32 10 VAL HB H 2.07 0.01 1 72 32 10 VAL C C 176.7 0.2 1 73 32 10 VAL CA C 62.4 0.2 1 74 32 10 VAL CB C 32.7 0.2 1 75 32 10 VAL N N 122.0 0.1 1 76 33 11 GLY H H 8.52 0.01 1 77 33 11 GLY HA2 H 4.00 0.01 1 78 33 11 GLY HA3 H 3.95 0.01 1 79 33 11 GLY C C 174.6 0.2 1 80 33 11 GLY CA C 45.2 0.2 1 81 33 11 GLY N N 112.8 0.1 1 82 34 12 GLY H H 8.30 0.01 1 83 34 12 GLY HA2 H 3.94 0.02 2 84 34 12 GLY HA3 H 3.94 0.02 2 85 34 12 GLY C C 174.0 0.2 1 86 34 12 GLY CA C 45.2 0.2 1 87 34 12 GLY N N 108.6 0.1 1 88 35 13 ASN H H 8.38 0.01 1 89 35 13 ASN HA H 4.75 0.01 1 90 35 13 ASN HB2 H 2.73 0.02 2 91 35 13 ASN HB3 H 2.73 0.02 2 92 35 13 ASN C C 175.5 0.2 1 93 35 13 ASN CA C 53.1 0.2 1 94 35 13 ASN CB C 38.9 0.2 1 95 35 13 ASN N N 118.6 0.1 1 96 36 14 THR H H 8.08 0.01 1 97 36 14 THR HA H 4.25 0.01 1 98 36 14 THR HB H 4.13 0.01 1 99 36 14 THR C C 174.3 0.2 1 100 36 14 THR CA C 62.2 0.2 1 101 36 14 THR CB C 69.6 0.2 1 102 36 14 THR N N 114.2 0.1 1 103 37 15 PHE H H 8.22 0.01 1 104 37 15 PHE HA H 4.65 0.01 1 105 37 15 PHE HB2 H 3.15 0.01 2 106 37 15 PHE HB3 H 3.01 0.01 2 107 37 15 PHE C C 175.7 0.2 1 108 37 15 PHE CA C 57.8 0.2 1 109 37 15 PHE CB C 39.4 0.2 1 110 37 15 PHE N N 122.0 0.1 1 111 38 16 SER H H 8.19 0.01 1 112 38 16 SER HA H 4.41 0.01 1 113 38 16 SER HB2 H 3.80 0.03 2 114 38 16 SER HB3 H 3.80 0.03 2 115 38 16 SER C C 174.3 0.2 1 116 38 16 SER CA C 58.3 0.2 1 117 38 16 SER CB C 64.0 0.2 1 118 38 16 SER N N 117.3 0.1 1 119 39 17 LYS H H 8.36 0.01 1 120 39 17 LYS HA H 4.36 0.01 1 121 39 17 LYS HB2 H 1.87 0.01 2 122 39 17 LYS HB3 H 1.77 0.01 2 123 39 17 LYS C C 176.7 0.2 1 124 39 17 LYS CA C 56.6 0.2 1 125 39 17 LYS CB C 32.9 0.2 1 126 39 17 LYS N N 123.5 0.1 1 127 40 18 THR H H 8.17 0.01 1 128 40 18 THR HA H 4.32 0.01 1 129 40 18 THR HB H 4.19 0.01 1 130 40 18 THR C C 174.6 0.2 1 131 40 18 THR CA C 62.1 0.2 1 132 40 18 THR CB C 69.7 0.2 1 133 40 18 THR N N 115.2 0.1 1 134 41 19 GLU H H 8.42 0.01 1 135 41 19 GLU HA H 4.41 0.01 1 136 41 19 GLU HB2 H 2.09 0.01 2 137 41 19 GLU HB3 H 1.96 0.01 2 138 41 19 GLU C C 176.5 0.2 1 139 41 19 GLU CA C 56.4 0.2 1 140 41 19 GLU CB C 29.8 0.2 1 141 41 19 GLU N N 123.5 0.1 1 142 42 20 THR H H 8.26 0.01 1 143 42 20 THR HA H 4.37 0.01 1 144 42 20 THR HB H 4.24 0.01 1 145 42 20 THR C C 174.7 0.2 1 146 42 20 THR CA C 62.0 0.2 1 147 42 20 THR CB C 69.8 0.2 1 148 42 20 THR N N 115.4 0.1 1 149 43 21 SER H H 8.32 0.01 1 150 43 21 SER HA H 4.44 0.01 1 151 43 21 SER HB2 H 3.86 0.02 2 152 43 21 SER HB3 H 3.86 0.02 2 153 43 21 SER C C 174.1 0.2 1 154 43 21 SER CA C 58.6 0.2 1 155 43 21 SER CB C 63.9 0.2 1 156 43 21 SER N N 118.1 0.1 1 157 44 22 ALA H H 8.31 0.01 1 158 44 22 ALA HA H 4.37 0.01 1 159 44 22 ALA HB H 1.37 0.01 1 160 44 22 ALA C C 177.5 0.2 1 161 44 22 ALA CA C 52.4 0.2 1 162 44 22 ALA CB C 19.3 0.2 1 163 44 22 ALA N N 125.9 0.1 1 164 45 23 SER H H 8.22 0.01 1 165 45 23 SER HA H 4.70 0.02 1 166 45 23 SER HB2 H 3.81 0.04 2 167 45 23 SER HB3 H 3.81 0.04 2 168 45 23 SER C C 172.7 0.3 1 169 45 23 SER CA C 56.5 0.3 1 170 45 23 SER CB C 63.4 0.3 1 171 45 23 SER N N 116.6 0.1 1 172 46 24 PRO HA H 4.38 0.01 1 173 46 24 PRO HB2 H 2.24 0.01 2 174 46 24 PRO HB3 H 1.82 0.01 2 175 46 24 PRO C C 176.8 0.2 1 176 46 24 PRO CA C 63.3 0.2 1 177 46 24 PRO CB C 32.0 0.2 1 178 47 25 HIS H H 8.57 0.01 1 179 47 25 HIS HA H 4.67 0.01 1 180 47 25 HIS HB2 H 3.23 0.01 2 181 47 25 HIS HB3 H 3.17 0.01 2 182 47 25 HIS C C 174.1 0.2 1 183 47 25 HIS CA C 55.1 0.2 1 184 47 25 HIS CB C 28.8 0.2 1 185 47 25 HIS N N 118.5 0.1 1 186 48 26 CYS H H 8.36 0.01 1 187 48 26 CYS HA H 4.76 0.02 1 188 48 26 CYS HB2 H 2.91 0.02 2 189 48 26 CYS HB3 H 2.86 0.02 2 190 48 26 CYS C C 172.5 0.3 1 191 48 26 CYS CA C 56.6 0.3 1 192 48 26 CYS CB C 27.4 0.3 1 193 48 26 CYS N N 122.4 0.1 1 194 49 27 PRO HA H 4.42 0.01 1 195 49 27 PRO HB2 H 2.23 0.01 2 196 49 27 PRO HB3 H 1.80 0.01 2 197 49 27 PRO C C 176.3 0.3 1 198 49 27 PRO CA C 63.3 0.2 1 199 49 27 PRO CB C 32.4 0.4 1 200 50 28 VAL H H 8.10 0.01 1 201 50 28 VAL HA H 4.04 0.01 1 202 50 28 VAL HB H 1.98 0.01 1 203 50 28 VAL C C 175.6 0.2 1 204 50 28 VAL CA C 62.2 0.2 1 205 50 28 VAL CB C 32.8 0.2 1 206 50 28 VAL N N 120.3 0.1 1 207 51 29 TYR H H 8.33 0.01 1 208 51 29 TYR HA H 4.59 0.01 1 209 51 29 TYR HB2 H 2.96 0.01 2 210 51 29 TYR HB3 H 2.87 0.01 2 211 51 29 TYR C C 174.8 0.2 1 212 51 29 TYR CA C 57.7 0.2 1 213 51 29 TYR CB C 38.9 0.2 1 214 51 29 TYR N N 125.4 0.1 1 215 52 30 VAL H H 8.00 0.01 1 216 52 30 VAL HA H 4.27 0.02 1 217 52 30 VAL HB H 1.92 0.02 1 218 52 30 VAL C C 173.5 0.3 1 219 52 30 VAL CA C 59.2 0.3 1 220 52 30 VAL CB C 33.2 0.3 1 221 52 30 VAL N N 126.8 0.1 1 222 53 31 PRO HA H 4.22 0.01 1 223 53 31 PRO HB2 H 2.26 0.01 2 224 53 31 PRO HB3 H 1.84 0.01 2 225 53 31 PRO C C 176.2 0.2 1 226 53 31 PRO CA C 62.7 0.2 1 227 53 31 PRO CB C 32.0 0.2 1 228 54 32 ASP H H 8.34 0.01 1 229 54 32 ASP HA H 4.84 0.02 1 230 54 32 ASP HB2 H 2.78 0.02 2 231 54 32 ASP HB3 H 2.59 0.02 2 232 54 32 ASP C C 175.2 0.3 1 233 54 32 ASP CA C 51.9 0.3 1 234 54 32 ASP CB C 40.8 0.3 1 235 54 32 ASP N N 121.3 0.1 1 236 55 33 PRO HA H 4.46 0.01 1 237 55 33 PRO HB2 H 2.30 0.01 2 238 55 33 PRO HB3 H 2.00 0.01 2 239 55 33 PRO C C 177.6 0.2 1 240 55 33 PRO CA C 63.9 0.2 1 241 55 33 PRO CB C 32.0 0.2 1 242 56 34 THR H H 8.32 0.01 1 243 56 34 THR HA H 4.29 0.02 4 244 56 34 THR HB H 4.29 0.02 4 245 56 34 THR C C 175.0 0.2 1 246 56 34 THR CA C 62.5 0.2 1 247 56 34 THR CB C 69.6 0.2 1 248 56 34 THR N N 112.5 0.1 1 249 57 35 SER H H 8.05 0.01 1 250 57 35 SER HA H 4.49 0.01 1 251 57 35 SER HB2 H 3.92 0.01 2 252 57 35 SER HB3 H 3.88 0.01 2 253 57 35 SER C C 174.8 0.2 1 254 57 35 SER CA C 58.7 0.2 1 255 57 35 SER CB C 63.9 0.2 1 256 57 35 SER N N 117.4 0.1 1 257 58 36 THR H H 8.10 0.01 1 258 58 36 THR HA H 4.33 0.01 1 259 58 36 THR HB H 4.22 0.01 1 260 58 36 THR C C 174.4 0.2 1 261 58 36 THR CA C 62.1 0.2 1 262 58 36 THR CB C 69.6 0.2 1 263 58 36 THR N N 116.0 0.1 1 264 59 37 ILE H H 8.06 0.01 1 265 59 37 ILE HA H 4.13 0.01 1 266 59 37 ILE HB H 1.81 0.01 1 267 59 37 ILE C C 175.9 0.2 1 268 59 37 ILE CA C 61.0 0.2 1 269 59 37 ILE CB C 38.3 0.2 1 270 59 37 ILE N N 123.6 0.1 1 271 60 38 LYS H H 8.42 0.01 1 272 60 38 LYS HA H 4.62 0.02 1 273 60 38 LYS C C 174.3 0.3 1 274 60 38 LYS CA C 54.0 0.3 1 275 60 38 LYS CB C 32.4 0.3 1 276 60 38 LYS N N 127.6 0.1 1 277 61 39 PRO HA H 4.43 0.01 1 278 61 39 PRO HB2 H 2.29 0.01 2 279 61 39 PRO HB3 H 1.94 0.01 2 280 61 39 PRO C C 177.2 0.2 1 281 61 39 PRO CA C 63.1 0.2 1 282 61 39 PRO CB C 32.1 0.2 1 283 62 40 GLY H H 8.33 0.01 1 284 62 40 GLY HA2 H 4.19 0.02 1 285 62 40 GLY HA3 H 4.02 0.02 1 286 62 40 GLY C C 172.2 0.3 1 287 62 40 GLY CA C 44.6 0.3 1 288 62 40 GLY N N 109.4 0.1 1 289 63 41 PRO HA H 4.40 0.01 1 290 63 41 PRO HB2 H 2.27 0.01 2 291 63 41 PRO HB3 H 1.92 0.01 2 292 63 41 PRO C C 177.1 0.2 1 293 63 41 PRO CA C 63.5 0.2 1 294 63 41 PRO CB C 32.0 0.2 1 295 64 42 ASN H H 8.59 0.01 1 296 64 42 ASN HA H 4.72 0.01 1 297 64 42 ASN HB2 H 2.87 0.01 2 298 64 42 ASN HB3 H 2.75 0.01 2 299 64 42 ASN C C 175.4 0.2 1 300 64 42 ASN CA C 53.0 0.2 1 301 64 42 ASN CB C 38.7 0.2 1 302 64 42 ASN N N 118.3 0.1 1 303 65 43 SER H H 8.13 0.01 1 304 65 43 SER HA H 4.35 0.01 1 305 65 43 SER HB2 H 3.84 0.01 2 306 65 43 SER HB3 H 3.81 0.01 2 307 65 43 SER C C 174.5 0.2 1 308 65 43 SER CA C 58.7 0.2 1 309 65 43 SER CB C 63.9 0.2 1 310 65 43 SER N N 116.1 0.1 1 311 66 44 HIS H H 8.55 0.01 1 312 66 44 HIS HA H 4.71 0.01 1 313 66 44 HIS HB2 H 3.29 0.01 2 314 66 44 HIS HB3 H 3.17 0.01 2 315 66 44 HIS C C 174.1 0.2 1 316 66 44 HIS CA C 55.4 0.2 1 317 66 44 HIS CB C 28.6 0.2 1 318 66 44 HIS N N 120.0 0.1 1 319 67 45 ASN H H 8.42 0.01 1 320 67 45 ASN HA H 4.73 0.01 1 321 67 45 ASN HB2 H 2.84 0.01 2 322 67 45 ASN HB3 H 2.75 0.01 2 323 67 45 ASN C C 175.2 0.2 1 324 67 45 ASN CA C 53.2 0.2 1 325 67 45 ASN CB C 38.9 0.2 1 326 67 45 ASN N N 120.0 0.1 1 327 68 46 SER H H 8.38 0.01 1 328 68 46 SER HA H 4.43 0.01 1 329 68 46 SER HB2 H 3.89 0.01 2 330 68 46 SER HB3 H 3.84 0.01 2 331 68 46 SER C C 174.3 0.2 1 332 68 46 SER CA C 58.6 0.2 1 333 68 46 SER CB C 63.9 0.2 1 334 68 46 SER N N 116.4 0.1 1 335 69 47 ASN H H 8.52 0.01 1 336 69 47 ASN HA H 4.76 0.01 1 337 69 47 ASN HB2 H 2.83 0.01 2 338 69 47 ASN HB3 H 2.75 0.01 2 339 69 47 ASN C C 175.0 0.2 1 340 69 47 ASN CA C 53.2 0.2 1 341 69 47 ASN CB C 38.8 0.2 1 342 69 47 ASN N N 120.6 0.1 1 343 70 48 THR H H 8.11 0.01 1 344 70 48 THR HA H 4.57 0.02 1 345 70 48 THR HB H 4.11 0.02 1 346 70 48 THR C C 172.7 0.3 1 347 70 48 THR CA C 59.9 0.3 1 348 70 48 THR CB C 69.9 0.3 1 349 70 48 THR N N 116.8 0.1 1 350 71 49 PRO HA H 4.40 0.01 1 351 71 49 PRO HB2 H 2.29 0.01 2 352 71 49 PRO HB3 H 1.93 0.01 2 353 71 49 PRO C C 177.4 0.2 1 354 71 49 PRO CA C 63.6 0.2 1 355 71 49 PRO CB C 32.0 0.2 1 356 72 50 GLY H H 8.44 0.01 1 357 72 50 GLY HA2 H 3.92 0.02 2 358 72 50 GLY HA3 H 3.92 0.02 2 359 72 50 GLY C C 174.0 0.2 1 360 72 50 GLY CA C 45.2 0.2 1 361 72 50 GLY N N 109.3 0.1 1 362 73 51 ILE H H 7.92 0.01 1 363 73 51 ILE HA H 4.16 0.01 1 364 73 51 ILE HB H 1.84 0.01 1 365 73 51 ILE C C 176.2 0.2 1 366 73 51 ILE CA C 61.0 0.2 1 367 73 51 ILE CB C 38.6 0.2 1 368 73 51 ILE N N 120.2 0.1 1 369 74 52 ARG H H 8.43 0.01 1 370 74 52 ARG HA H 4.34 0.01 1 371 74 52 ARG HB2 H 1.81 0.01 2 372 74 52 ARG HB3 H 1.73 0.01 2 373 74 52 ARG C C 176.1 0.2 1 374 74 52 ARG CA C 56.0 0.2 1 375 74 52 ARG CB C 30.7 0.2 1 376 74 52 ARG N N 125.4 0.1 1 377 75 53 GLU H H 8.48 0.01 1 378 75 53 GLU HA H 4.29 0.01 1 379 75 53 GLU HB2 H 2.06 0.01 2 380 75 53 GLU HB3 H 1.94 0.01 2 381 75 53 GLU C C 176.1 0.2 1 382 75 53 GLU CA C 56.2 0.2 1 383 75 53 GLU CB C 29.7 0.2 1 384 75 53 GLU N N 122.8 0.1 1 385 76 54 ALA H H 8.46 0.01 1 386 76 54 ALA HA H 4.29 0.01 1 387 76 54 ALA HB H 1.40 0.01 1 388 76 54 ALA C C 178.3 0.2 1 389 76 54 ALA CA C 52.9 0.2 1 390 76 54 ALA CB C 19.1 0.2 1 391 76 54 ALA N N 125.7 0.1 1 392 77 55 GLY H H 8.46 0.01 1 393 77 55 GLY HA2 H 4.02 0.01 1 394 77 55 GLY HA3 H 3.98 0.01 1 395 77 55 GLY C C 174.2 0.2 1 396 77 55 GLY CA C 45.3 0.2 1 397 77 55 GLY N N 108.7 0.1 1 398 78 56 SER H H 8.13 0.01 1 399 78 56 SER HA H 4.49 0.01 1 400 78 56 SER HB2 H 3.87 0.02 2 401 78 56 SER HB3 H 3.87 0.02 2 402 78 56 SER C C 173.7 0.2 1 403 78 56 SER CA C 58.4 0.2 1 404 78 56 SER CB C 64.2 0.2 1 405 78 56 SER N N 115.7 0.1 1 406 79 57 GLU H H 8.11 0.01 1 407 79 57 GLU HA H 4.17 0.02 1 408 79 57 GLU C C 180.6 0.3 1 409 79 57 GLU CA C 57.9 0.3 1 410 79 57 GLU CB C 30.2 0.3 1 411 79 57 GLU N N 126.8 0.1 1 stop_ save_